On Mar 7, 2012, at 2:31 AM, Jochen Schreiber wrote:
> and this is not what i want.
> I must do an evaluation. This is my task. And i need to use open babel and
> other tools for the similarity search.
How is the simsearch program from chemfp not part of 'other tools'? What is the
underlying reason for why you have to use Open Babel and only Open Babel for
the search?
> Is it because the chembl_13.sdf contains no SMILES strings?
Also, based on the chemfp FPS output you showed, you haven't noticed that
ChEMBL records don't use the 'name' field of the SD file. To get a unique
identifier you have to use the "chembl_id" id tag.
Andrew
da...@dalkescientific.com
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